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研究生: 鄭博修
Bo-Siou Zheng
論文名稱: 以理論計算探討以金屬為基材的單原子催化劑上進行二氧化碳電化學還原成乙醇的反應機制
Computational Exploration of Electrochemical CO2 Reduction to Ethanol on the Metal Supported Single-Atom Catalyst
指導教授: 蔡明剛
Tsai, Ming-Kang
學位類別: 碩士
Master
系所名稱: 化學系
Department of Chemistry
論文出版年: 2020
畢業學年度: 108
語文別: 中文
論文頁數: 48
中文關鍵詞: 理論計算單原子催化劑二氧化碳還原
英文關鍵詞: Theoretical calculation, single atom catalyst, CO2 reduction
DOI URL: http://doi.org/10.6345/NTNU202001213
論文種類: 學術論文
相關次數: 點閱:122下載:0
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  • 第一章 緒論 1 第二章 理論計算與方法 10 2-1計算條件 10 2-2 計算方式 10 2-3 電子結構相關理論 11 2-3-1 密度泛函理論 (Density functional theory , DFT) 11 2-3-2 局部密度近似法 (LDA) 13 2-3-3 廣義梯度近似法 (GGA) 13 2-3-4 空間週期性 (periodic boundary condition) 14 2-3-5 布洛赫理論 (Bloch Theorem) 14 2-3-6 投影綴加波 (projector augmented wave method, PAW) 15 2-3-7 贗勢 (pseudo-potential) 15 2-4 計算方法相關理論 16 2-4-1 VASP計算軟體 16 2-4-2 幾何優化與過渡態理論 17 2-4-3 擾動彈簧模型 (Nudged Elastic band , NEB)與Climbing image nudged elastic band (CI-NEB) 18 第三章 結果與討論 19 3-1 系統合理性測試 19 3-2 Pd表面的設計 19 3-4 單原子銅的擺放及催化劑的選擇 24 3-5 一氧化碳的位置擺放 26 3-6 後續機制的探討 29 3-7 Pd(111)模型的反應路徑探討 30 3-8 Pd(100)模型的反應路徑探討 31 3-8-1 CO-CO、CO-CHO及COH-CHO耦合 31 3-8-2 二氧化碳的引入之路徑探討 35 總結 44 參考文獻 45

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